Issue with Mg cell optimization

fquesada feliped... at
Thu Jul 27 10:18:12 UTC 2017


Dear CP2K users,

I am working on a model of magnesium and I am interested in relaxing the 
cell parameters of the unit cell. I wrote a code to perform the cell 
optimization, but I am having the following issues with it:

1) the energy values are not converging properly during the optimization 
procedure, and

2) the sum of forces on the atoms is never reaches zero.


I have tried modifying different parameters in my code (such as the CUTOFF, 
REL_CUTOFF, KPOINTS, EPS_SCF, ADDED_MOS, and even a different unit cell), 
but the problems still persist. I attached the code below for reference. I 
am clueless as to why these issues persist and I would really appreciate 
any help on the matter.

Thank you in advance for the response.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Magnesium_Cell_Optimization.pdf
Type: application/pdf
Size: 17570 bytes
Desc: not available
URL: <>

More information about the CP2K-user mailing list